(1S,2S,10R,11S,15S)-2,15-dimethyl(4,5,6-13C3)tetracyclo[8.7.0.02,7.011,15]heptadecane-5,14-dione

• ChemBase ID: 136231
• Molecular Formular: C19H28O2
• Molecular Mass: 291.40238451
• Monoisotopic Mass: 291.21899465
• SMILES: C[C@]12CC[C@H]3[C@H]([C@@H]1CCC2=O)CCC1[C@@]3(C[13CH2][13C](=O)[13CH2]1)C
• Canonical SMILES: O=[13C]1[13CH2]C[C@]2(C([13CH2]1)CC[C@@H]1[C@@H]2CC[C@]2([C@H]1CCC2=O)C)C
• InChI: InChI=1S/C19H28O2/c1-18-9-7-13(20)11-12(18)3-4-14-15-5-6-17(21)19(15,2)10-8-16(14)18/h12,14-16H,3-11H2,1-2H3/t12?,14-,15-,16-,18-,19-/m0/s1/i7+1,11+1,13+1
• InChIKey: RAJWOBJTTGJROA-OSGDZWBESA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1S,2S,10R,11S,15S)-2,15-dimethyl(4,5,6-^1^3C₃)tetracyclo[8.7.0.0^2,^7.0^1^1,^1^5]heptadecane-5,14-dione
• IUPAC Traditional name: (1S,2S,10R,11S,15S)-2,15-dimethyl(4,5,6-^1^3C₃)tetracyclo[8.7.0.0^2,^7.0^1^1,^1^5]heptadecane-5,14-dione
• Synonyms: 4-Androstene-3,17-dione-2,3,4-13C3 solution

Database IDs

• EC Number: 203-794-9
• PubChem SID: 162230502
• PubChem CID: 71309683

CALCULATED PROPERTIES

• Acid pKa: 19.776207
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 3.9747853
• LogD (pH = 7.4): 3.9747853
• Log P: 3.9747853
• Molar Refractivity: 82.7808 cm^3
• Polarizability: 32.952457 Å^3
• Polar Surface Area: 34.14 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Flash Point: 41 °F; 5 °C
• Mass Shift: M+3

Safety Information

• European Hazard Symbols: Flammable (F); Toxic (T)
• UN Number: 2252
• German water hazard class: 1
• Hazard Class: 3
• Packing Group: 2
• Risk Statements: 60-61-11-19-20
• Safety Statements: 53-45
• GHS Pictograms: GHS02; GHS07; GHS08
• GHS Signal Word: Danger
• GHS Hazard statements: H225-H332-H360FD
• GHS Precautionary statements: P201-P210-P308 + P313
• RID/ADR: UN 2252 3/PG 2
• Supplemental Hazard Statements: May form explosive peroxides.
• Storage Temperature: -20°C

Product Information

• Purity: 98% (CP)
• Concentration: 0.1 mg/mL in 1,2-dimethoxyethane
• Isotopic Purity: 98 atom % 13C
• Shelf Life: 6 weeks at -20 °C (Please inquire with isosales@sial.com for a batch specific expiration date.)
• Mol. Weight: mol wt 289.36 by atom % calculation
• Empirical Formula (Hill Notation): 13C3C16H26O2

DETAILS

Sigma Aldrich - 730645

Packaging
This product may be available from bulk stock and can be packaged on demand. For information on pricing, availability and packaging, please contact Stable Isotopes Customer Service.